N',N'-dimethyl-1-[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine

C13H17N5O3 — CID 104635309

IUPACN',N'-dimethyl-1-[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
SMILESCc1cc(-c2nc(C(N)CN(C)C)no2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O3/c1-8-6-9(4-5-11(8)18(19)20)13-15-12(16-21-13)10(14)7-17(2)3/h4-6,10H,7,14H2,1-3H3
InChIKeyGNILKGFWCRNIGZ-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.51
Rot. Bonds5

About N',N'-dimethyl-1-[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine

N',N'-dimethyl-1-[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine (PubChem CID 104635309) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is N',N'-dimethyl-1-[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-1-[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
PubChem CID104635309
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC NameN',N'-dimethyl-1-[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
SMILESCc1cc(-c2nc(C(N)CN(C)C)no2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O3/c1-8-6-9(4-5-11(8)18(19)20)13-15-12(16-21-13)10(14)7-17(2)3/h4-6,10H,7,14H2,1-3H3
InChIKeyGNILKGFWCRNIGZ-UHFFFAOYSA-N
XLogP1.51
TPSA111.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 104635074
1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 104635360
1-[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 107974503
1-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 104635206
N',N'-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
CID 104635213
1-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 104635308
N',N'-diethyl-1-[5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
CID 104635568
N',N'-dimethyl-1-[5-(3-propoxyphenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
CID 104635367
[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 62071105
1-[5-(5-bromo-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 104635185
1-[5-(5-bromothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 114021757
1-[5-(2,6-dimethyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 104635095

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-1-[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-1-[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine (CID 104635309) is N',N'-dimethyl-1-[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-1-[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-1-[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine is Cc1cc(-c2nc(C(N)CN(C)C)no2)ccc1[N+](=O)[O-].
What is the InChIKey of N',N'-dimethyl-1-[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine?
The InChIKey is GNILKGFWCRNIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-8-6-9(4-5-11(8)18(19)20)13-15-12(16-21-13)10(14)7-17(2)3/h4-6,10H,7,14H2,1-3H3.
What are the key properties of N',N'-dimethyl-1-[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine?
N',N'-dimethyl-1-[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine has a molecular weight of 291.31 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-1-[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine is sourced from PubChem (CID 104635309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).